(2R)-2-[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoate

C15H14NO6S- — CID 7343382

IUPAC(2R)-2-[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoate
SMILESCOc1cccc(/C=C2/SC(=O)N(C)C2=O)c1O[C@H](C)C(=O)[O-]
InChIInChI=1S/C15H15NO6S/c1-8(14(18)19)22-12-9(5-4-6-10(12)21-3)7-11-13(17)16(2)15(20)23-11/h4-8H,1-3H3,(H,18,19)/p-1/b11-7+/t8-/m1/s1
InChIKeyCHMQIQRUOKAWOI-XAPLUZPNSA-M
MW336.35 g/mol
LogP0.88
Rot. Bonds5

About (2R)-2-[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoate

(2R)-2-[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoate (PubChem CID 7343382) has the molecular formula C15H14NO6S- and a molecular weight of 336.35 g/mol. Its IUPAC name is (2R)-2-[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoate.

Molecular Properties

Compound Name(2R)-2-[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoate
PubChem CID7343382
Molecular FormulaC15H14NO6S-
Molecular Weight336.35 g/mol
Exact Mass336.05
IUPAC Name(2R)-2-[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoate
SMILESCOc1cccc(/C=C2/SC(=O)N(C)C2=O)c1O[C@H](C)C(=O)[O-]
InChIInChI=1S/C15H15NO6S/c1-8(14(18)19)22-12-9(5-4-6-10(12)21-3)7-11-13(17)16(2)15(20)23-11/h4-8H,1-3H3,(H,18,19)/p-1/b11-7+/t8-/m1/s1
InChIKeyCHMQIQRUOKAWOI-XAPLUZPNSA-M
XLogP0.88
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[2-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid
CID 126257015
(2S)-2-[2-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126247113
methyl (2R)-2-[(5E)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126107868
5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
CID 1229412
(2S)-2-[2-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid
CID 126238310
(2S)-2-[2-methoxy-6-[(Z)-[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 126252382
(2R)-2-[2-methoxy-6-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 126241959
(2R)-2-[2-[(Z)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126259732
4-[5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 3452487
methyl 2-[2-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 93052871
2-[(5Z)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 126016675
3-[(5Z)-5-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 7912369

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoate?
The IUPAC name of (2R)-2-[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoate (CID 7343382) is (2R)-2-[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoate.
What is the SMILES notation for (2R)-2-[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoate?
The canonical SMILES for (2R)-2-[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoate is COc1cccc(/C=C2/SC(=O)N(C)C2=O)c1O[C@H](C)C(=O)[O-].
What is the InChIKey of (2R)-2-[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoate?
The InChIKey is CHMQIQRUOKAWOI-XAPLUZPNSA-M. The full InChI is InChI=1S/C15H15NO6S/c1-8(14(18)19)22-12-9(5-4-6-10(12)21-3)7-11-13(17)16(2)15(20)23-11/h4-8H,1-3H3,(H,18,19)/p-1/b11-7+/t8-/m1/s1.
What are the key properties of (2R)-2-[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoate?
(2R)-2-[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoate has a molecular weight of 336.35 g/mol, XLogP of 0.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-methoxy-6-[(E)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoate is sourced from PubChem (CID 7343382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).